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Information card for entry 1543244
Preview
| Coordinates | 1543244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 Br N O2 |
|---|---|
| Calculated formula | C10 H12 Br N O2 |
| SMILES | BrC#CC#CCNC(=O)OC(C)(C)C |
| Title of publication | Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds |
| Authors of publication | Baillargeon, Pierre; Caron-Duval, Édouard; Pellerin, Émilie; Gagné, Simon; Dory, Yves |
| Journal of publication | Crystals |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 4 |
| Pages of publication | 37 |
| a | 10.4435 ± 0.0016 Å |
| b | 9.209 ± 0.0015 Å |
| c | 12.2744 ± 0.0019 Å |
| α | 90° |
| β | 102.599 ± 0.004° |
| γ | 90° |
| Cell volume | 1152.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1662 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543244.cif |
| 182549 | 2016-05-04 | cif/ Adding structures of 1543243, 1543244 via cif-deposit CGI script. |
1543244.cif |
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Users of the data should acknowledge the original authors of the
structural data.